# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-11T15:21:03+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 21 2 21' AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1502002","6.4777","0.0015","16.504","0.005","29.762","0.007","90","","90","","90","","3181.8","1.4","123","","123","","","","","","","","","3","P 21 2 21","P 2ac 2ac","18","","","","- C32 H56.76 O8.38 -","- C32 H53 O8.375 -","- C128 H212 O33.5 -","4","1","","Abbet, Christian; Neuburger, Markus; Wagner, Trixie; Quitschau, Melanie; Hamburger, Matthias; Potterat, Olivier","Phyteumosides A and B: new saponins with unique triterpenoid aglycons from Phyteuma orbiculare L.","Organic letters","2011","13","6","1354","1357","10.1021/ol200047v","","","0.71073","MoKα","","0.1551","0.088","","0.2294","0.1988","0.2294","","","","","","0.9538","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516553","16.435","0.003","17.3","0.004","20.951","0.004","90","","90","","90","","5957","2","150","2","150","2","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C112.5 H163 B2 F25 Ir2 P4 -","- C110 H157 B2 F25 Ir2 P4 -","- C220 H314 B4 F50 Ir4 P8 -","2","0.5","","Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.","Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation","Chemical Science","2014","5","6","2546","","10.1039/c4sc00735b","","","0.71073","MoKα","","0.0451","0.034","","","0.0863","0.0927","","","","","","0.935","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517744","6.5827","0.0006","7.8919","0.0007","15.4217","0.0014","90","","90","","90","","801.16","0.13","293","2","293","2","","","","","","","","5","P 21 2 21","P 2ac 2ac","18","","","","- C6 H5 N2 Ni O4 -","- C6 H5 N2 Ni O4 -","- C24 H20 N8 Ni4 O16 -","4","1","","Kang, Zixi; Xue, Ming; Fan, Lili; Huang, Lin; Guo, Lijia; Wei, Guoying; Chen, Banglin; Qiu, Shilun","Highly selective sieving of small gas molecules by using an ultra-microporous metal‒organic framework membrane","Energy Environ. Sci.","2014","7","12","4053","","10.1039/C4EE02275K","","","0.71073","MoKα","","0.0439","0.0416","","","0.0947","0.0964","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1535856","8.755","","9.124","","10.518","","90","","90","","90","","840.184","","","","","","","","","","","","","4","P 21 2 21","P 2ac 2ac","18","","Na (Ti O) (P O4)","","- Na O5 P Ti -","- Na O5 P Ti -","- Na8 O40 P8 Ti8 -","8","2","","Nagornyi, P.G.; Kapshuk, A.A.; Slobodyanik, N.S.; Stus', N.V.","Synthesis and structure of sodium and titanium orthophosphate Na2 Ti2 P2 O10","Kristallografiya","1990","35","","634","637","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2009677","7.656","0.003","12.02","0.002","15.89","0.001","90","","90","","90","","1462.3","0.6","298","3","","","","","","","","","","5","P 21 2 21","P 2ac 2ac","","","","","- C9 H24 Cu N4 O5 -","- C9 H16 Cu N4 O5 -","- C36 H64 Cu4 N16 O20 -","4","1","AS1062","Tahirov, T.H.; Lu, T.-H.; Shu, K.; Chung, C.-S.","A copper(II) complex of the deprotonated anion of (2<i>R</i>,10<i>R</i>)-<i>N</i>,<i>N</i>'-dialanylpropylenediamine","Acta Crystallographica Section C","1994","50","5","710","712","10.1107/S0108270193010480","","","0.7093","MoKα","","","0.043","","","0.047","","","","","0.74","0.74","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"4061219","9.849","0.001","12.83","0.003","22.661","0.005","90","","90","","90","","2863.5","1","173","2","173","2","","","","","","","","7","P 21 2 21","P 2ac 2ac","18","","","","- C26 H27 F6 N O2.75 P2 Pt -","- C26 H27 F6 N O2.75 P2 Pt -","- C104 H108 F24 N4 O11 P8 Pt4 -","4","1","","Oberbeckmann-Winter, Nicola; Braunstein, Pierre; Welter, Richard","Electrophilic Activation: Unexpected Metal–Metal Bond-Assisted Tl+ Chelation by a Pt-Benzyl Moiety Instead of Chloride Abstraction","Organometallics","2004","23","26","6311","6318","10.1021/om049282s","","","","","","","","","","","","","","","","","","","","","has coordinates","301829","2025-08-20","12:17:34",""
"4088843","10.0172","0.0003","13.846","0.0004","15.3156","0.0005","90","","90","","90","","2124.25","0.11","100","","100","","","","","","","","","8","P 21 2 21","P 2ac 2ac","18","","","","- C35 H68 B2 Cl2 F8 N2 Ni P4 -","- C35 H68 B2 Cl2 F8 N2 Ni P4 -","- C70 H136 B4 Cl4 F16 N4 Ni2 P8 -","2","0.5","","Stolley, Ryan M.; Darmon, Jonathan M.; Das, Parthapratim; Helm, Monte L.","Nickel Bis-Diphosphine Complexes: Controlling the Binding and Heterolysis of H2","Organometallics","2016","35","17","2965","","10.1021/acs.organomet.6b00486","","","0.71073","MoKα","","0.0602","0.0556","","","0.15","0.1552","","","","","","1.03","","","","has coordinates","237853","2020-10-21","18:00:00",""
"4502501","12.0852","0.0006","13.9747","0.0007","15.8477","0.0008","90","","90","","90","","2676.5","0.2","223","2","223","2","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C42 H52 I2 K2 N20 O19 -","- C42 H42 I2 K2 N20 O19 -","- C84 H84 I4 K4 N40 O38 -","2","0.5","","Feng, Xing; Du, Hao; Chen, Kai; Xiao, Xin; Luo, Shi-Xia; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Zhang, Xiao-Yi; Wei, Gang","Design and Synthesis of Self-assembly Supramolecular Entities Based on Noncovalent Interaction of Cucurbit[5]uril, Metal Ions, and Hydroxybenzene or Its Derivatives","Crystal Growth & Design","2010","10","7","2901","","10.1021/cg901309b","","","0.71073","MoKα","","0.0409","0.0329","","","0.0725","0.0764","","","","","","1.047","","","","has coordinates","179556","2020-10-21","18:00:00",""
"7028659","14.9628","0.0004","15.0822","0.0003","16.1788","0.0005","90","","90","","90","","3651.1","0.17","173","2","173","2","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","[(EtOH)DiPPImH]2ClNiCl4","","","- C68 H100 Cl6 N8 Ni O4 -","- C68 H100 Cl6 N8 Ni O4 -","- C136 H200 Cl12 N16 Ni2 O8 -","2","0.5","","Hameury, Sophie; de Frémont, Pierre; R Breuil, Pierre-Alain; Olivier-Bourbigou, Hélène; Braunstein, Pierre","Synthesis and characterization of oxygen-functionalised-NHC silver(i) complexes and NHC transmetallation to nickel(ii).","Dalton transactions (Cambridge, England : 2003)","2014","43","12","4700","4710","10.1039/c3dt52773e","","x-ray","0.71073","MoKα","","0.084","0.0637","","","0.0986","0.1029","","","","","","1.142","","","","has coordinates","179992","2020-10-21","18:00:00",""
"7115364","48.787","0.005","11.8679","0.0007","9.6762","0.0006","90","","90","","90","","5602.5","0.7","293","2","293.15","","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C26.5 H26 Br Cl N2 O5 -","- C26.5 H26 Br Cl N2 O5 -","- C212 H208 Br8 Cl8 N16 O40 -","8","2","","Haifeng Zheng; Peng He; Yangbin Liu; Yulong Zhang; Xiaohua Liu; Lili Lin; Xiaoming Feng","Efficient synthesis of carbazolespirooxindole skeletons via asymmetric Diels-Alder reaction of 3-vinylindoles and methyleneindolinones","Chem.Commun.","2014","50","","8794","","10.1039/C4cc03135K","","","0.7107","MoKα","","0.1796","0.1069","","","0.2378","0.2797","","","","","","0.953","","","","has coordinates","301857","2025-08-21","22:47:23",""
"7119014","8.9558","0.0008","11.4826","0.0007","21.7545","0.0018","90","","90","","90","","2237.1","0.3","150","","150","","","","","","","","synthesis as described","3","P 21 2 21","P 2ac 2ac","18","","","","- C55 H31 N3 -","- C55 H31 N3 -","- C110 H62 N6 -","2","0.5","","Helena Isla; Monika Srebro-Hooper; Marion Jean; Nicolas Vanthuyne; Thierry Roisnel; Jamie L. Lunkley; Gilles Muller; J. A. Gareth Williams; Jochen Autschbach; Jeanne Crassous","Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn^2+^ binding","Chem.Commun.","2016","52","","5932","","","","x-ray","0.71073","MoKα","","0.1014","0.0857","","","0.2137","0.2221","","","","","","1.065","","","","has coordinates,has disorder","301857","2025-08-21","22:47:32",""
"7151515","9.9698","0.0008","10.8697","0.0009","21.974","0.004","90","","90","","90","","2381.3","0.5","293","","293","","","","","","","","see paper","4","P 21 2 21","P 2ac 2ac","18","","tert-butyl(1R,2S,3R,aS)-3-methyl-2-(N-benzylamino)- cyclopentane-1-carboxylate","","- C26 H35 N O2 -","- C26 H35 N O2 -","- C104 H140 N4 O8 -","4","1","","Bunnage, Mark E.; Chippindale, Ann M.; Davies, Stephen G.; Parkin, Richard M.; Smith, Andrew D.; Withey, Jonathan M.","Asymmetric synthesis of (1R,2S,3R)-3-methylcispentacin and (1S,2S,3R)-3-methyltranspentacin by kinetic resolution of tert-butyl (±)-3-methylcyclopentene-1-carboxylate","Organic & Biomolecular Chemistry","2003","1","21","3698","3707","10.1039/b306935b","","","1.5418","CuKα","","","0.0408","","","","0.0508","","","","","","1.0059","","","","has coordinates","297230","2025-01-08","15:20:20",""
"7204293","14.208","0.0017","16.706","0.002","21.054","0.0009","90","","90","","90","","4997.4","0.9","293","2","293","2","","","","","","","","3","P 21 2 21","P 2ac 2ac","18","(H-DAD+)2(TCNDQ2-)","","","- C38 H42 N8 -","- C38 H41.96 N8 -","- C228 H251.76 N48 -","6","1.5","","Nishimura, Kazukuni; Khasanov, Salavat S.; Saito, Gunzi","Charge transfer, proton transfer and clathrate compounds of dihydrotetracyanodiphenoquinodimethane (H2TCNDQ) having highly acidic protonsElectronic supplementary information (ESI) available: elemental analysis results for H2TCNDQ complexes. See http://www.rsc.org/suppdata/jm/b1/b109503j/","Journal of Materials Chemistry","2002","12","6","1693","","10.1039/b109503j","","","0.71073","MoKα","","0.1048","0.088","","","0.2483","0.2746","","","","","","1.128","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7715189","10.3951","0.0002","18.2575","0.0003","10.0206","0.0002","90","","90","","90","","1901.8","0.06","100.15","","100.15","","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C16 H18 Au F6 N4 P -","- C16 H18 Au F6 N4 P -","- C64 H72 Au4 F24 N16 P4 -","4","1","","Sookai, Sheldon; Akerman, Matthew P.; Munro, Orde Q.","Chiral Au(III) chelates exhibit unique NCI-60 cytotoxicity profiles and interactions with human serum albumin.","Dalton transactions (Cambridge, England : 2003)","2024","53","11","5089","5104","10.1039/d3dt04024k","","","0.71073","MoKα","","0.0548","0.0456","","","0.13","0.1433","","","","","","1.0459","","","","has coordinates","290969","2024-04-04","23:32:53",""
"9005553","15.328","","4.04","","23.054","","90","","90","","90","","1427.62","","","","","","","","","","","","Tuscany, Italy","3","P 21 2 21","P 2ac 2ac","18","","","Moeloite","- Pb6 S17 Sb6 -","- Pb6 S17 Sb6 -","- Pb12 S34 Sb12 -","2","0.5","","Orlandi, P.; Meerschaut, A.; Palvadeau, P.; Merlino, S.","Lead-antimony sulfosalts from Tuscany (Italy). V. Definition and crystal structure of moeloite, Pb6Sb6S14(S3), a new mineral from the Ceragiola marble quarry","European Journal of Mineralogy","2002","14","","599","606","10.1127/0935-1221/2002/0014-0599","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:42",""
"9010404","7.0079","","11.0665","","9.9634","","90","","90","","90","","772.691","","","","","","","","","","","","Synthetic","4","P 21 2 21","P 2ac 2ac","18","","","Kentrolite","- Mn2 O9 Pb2 Si2 -","- Mn2 O9 Pb2 Si2 -","- Mn8 O36 Pb8 Si8 -","4","1","","Dorsam, G.; Liebscher, A.; Wunder, B.; Franz, G.","Crystal structures of synthetic melanotekite (Pb2Fe2Si2O9), kentrolite (Pb2Mn2Si2O9), and the aluminum analogue (Pb2Al2Si2O9)","American Mineralogist","2008","93","","573","583","10.2138/am.2008.2594","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:45",""